3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-0.8311 2.2166 1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 -0.8191 0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8934 0.6467 2.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 -2.1795 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 0.8923 -0.5166 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4546 0.4327 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 -0.1268 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 1.1291 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 -0.6651 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 1.4486 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4037 -0.2051 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5341 -1.0068 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 0.7004 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 -1.0938 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 -0.4110 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3389 -1.1633 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4694 -1.9650 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -2.0432 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 2.4929 -2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 3.4896 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5884 -1.7702 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1745 1.7623 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 -1.1962 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7415 0.9658 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 -0.9835 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 1.2327 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6614 -1.2356 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 -2.6519 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 -2.7898 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 2.8325 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 3.0217 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 0.4423 3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5874 3.4891 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 4.2289 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0439 3.7705 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 -2.5237 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 -2.0009 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 -1.3556 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 -2.6944 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 14 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 19 2 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R)-1-(2-hydroxyphenyl)prop-2-enyl]-2,4-dimethoxyphenol
4.2 InChl
InChI=1S/C17H18O4/c1-4-11(12-7-5-6-8-14(12)18)13-9-15(19)17(21-3)10-16(13)20-2/h4-11,18-19H,1H2,2-3H3/t11-/m1/s1
4.3 InChlKey
OJVQOGDGFIJYPN-LLVKDONJSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C(C=C)C2=CC=CC=C2O)O)OC
4.5 lsomeric SMILES
COC1=CC(=C(C=C1[C@H](C=C)C2=CC=CC=C2O)O)OC
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黄药子 |
rhizome of Airpotato Yam |
Rhizoma Dioscoreae bulbiferae |
| 降香 |
Odoriferous Rosewood |
Lignum Dalbergiae odoriferae Rosewood |
7. 相关靶点
8. 相关疾病
